2-[5-bromo-N-prop-2-enyl-2-(trifluoromethyl)anilino]acetic acid

C12H11BrF3NO2 — CID 107285592

IUPAC2-[5-bromo-N-prop-2-enyl-2-(trifluoromethyl)anilino]acetic acid
SMILESC=CCN(CC(=O)O)c1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C12H11BrF3NO2/c1-2-5-17(7-11(18)19)10-6-8(13)3-4-9(10)12(14,15)16/h2-4,6H,1,5,7H2,(H,18,19)
InChIKeyDJFSIEXXLHYFDY-UHFFFAOYSA-N
MW338.12 g/mol
LogP3.54
Rot. Bonds5

About 2-[5-bromo-N-prop-2-enyl-2-(trifluoromethyl)anilino]acetic acid

2-[5-bromo-N-prop-2-enyl-2-(trifluoromethyl)anilino]acetic acid (PubChem CID 107285592) has the molecular formula C12H11BrF3NO2 and a molecular weight of 338.12 g/mol. Its IUPAC name is 2-[5-bromo-N-prop-2-enyl-2-(trifluoromethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-N-prop-2-enyl-2-(trifluoromethyl)anilino]acetic acid
PubChem CID107285592
Molecular FormulaC12H11BrF3NO2
Molecular Weight338.12 g/mol
Exact Mass336.99
IUPAC Name2-[5-bromo-N-prop-2-enyl-2-(trifluoromethyl)anilino]acetic acid
SMILESC=CCN(CC(=O)O)c1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C12H11BrF3NO2/c1-2-5-17(7-11(18)19)10-6-8(13)3-4-9(10)12(14,15)16/h2-4,6H,1,5,7H2,(H,18,19)
InChIKeyDJFSIEXXLHYFDY-UHFFFAOYSA-N
XLogP3.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[5-bromo-N-ethyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107285509
2-[2-cyano-N-prop-2-enyl-4-(trifluoromethyl)anilino]acetic acid
CID 79265026
4-bromo-N-prop-2-enyl-N-propyl-2-(trifluoromethyl)benzamide
CID 107332937
2-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107285503
2-[4-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]acetic acid
CID 65484967
3-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107285477
3-(4-bromo-2-methyl-N-prop-2-enylanilino)propanoic acid
CID 82317625
2-[5-bromo-N-butyl-2-(trifluoromethyl)anilino]ethanol
CID 107289794
2-[(5-bromo-2-hydroxybenzoyl)-prop-2-enylamino]acetic acid
CID 107729428
2-[(4-bromo-2-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 79263555
2-(2-carbamoyl-5-methyl-N-prop-2-enylanilino)acetic acid
CID 79265429
2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylacetic acid
CID 107285737

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-N-prop-2-enyl-2-(trifluoromethyl)anilino]acetic acid?
The IUPAC name of 2-[5-bromo-N-prop-2-enyl-2-(trifluoromethyl)anilino]acetic acid (CID 107285592) is 2-[5-bromo-N-prop-2-enyl-2-(trifluoromethyl)anilino]acetic acid.
What is the SMILES notation for 2-[5-bromo-N-prop-2-enyl-2-(trifluoromethyl)anilino]acetic acid?
The canonical SMILES for 2-[5-bromo-N-prop-2-enyl-2-(trifluoromethyl)anilino]acetic acid is C=CCN(CC(=O)O)c1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 2-[5-bromo-N-prop-2-enyl-2-(trifluoromethyl)anilino]acetic acid?
The InChIKey is DJFSIEXXLHYFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO2/c1-2-5-17(7-11(18)19)10-6-8(13)3-4-9(10)12(14,15)16/h2-4,6H,1,5,7H2,(H,18,19).
What are the key properties of 2-[5-bromo-N-prop-2-enyl-2-(trifluoromethyl)anilino]acetic acid?
2-[5-bromo-N-prop-2-enyl-2-(trifluoromethyl)anilino]acetic acid has a molecular weight of 338.12 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-N-prop-2-enyl-2-(trifluoromethyl)anilino]acetic acid is sourced from PubChem (CID 107285592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).